Indole (C8 H7 N)

bmst000094 Theoretical Data

Entry STAR file: bmst000094.str
Generated Data for: indole
BMRB Entry DOI: doi:10.13018/BMST000094
PDB file: bmst000094

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Natural Isotopic formula weight: 117.1478800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1120.798
2C2122.822
3C3122.009
4C4109.903
5C5103.534
6C6123.472
7C7126.032
8C8132.900
9N9136.153
10H108.326
11H118.339
12H128.747
13H138.219
14H147.731
15H158.079
16H167.718

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773